Dear Gromacs Users, I have two large organic compounds and one peptidomimetic binding to same receptor protein. I want to compare the delatG of binding of all the three complexes to show that peptidomimetic binds with greater affinity to protein. According to the gromacs tutorial, I have to perform (de)coupling of the ligand in complex with the receptor and in bulk solution. I don't know exactly how to start with this process.
Do I need only the protein-ligand complex simulated for 5ns to start with? Thanks in advance. -- Archana Sonawani-Jagtap Junior Research Fellow, Biomedical Informatics Centre, NIRRH (ICMR), Parel Mumbai, India. 9960791339 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
